material

TlCoCl3

ID:

mp-569753

DOI:

10.17188/1272767


Tags: Thallium trichlorocobaltate - II

Material Details

Final Magnetic Moment
6.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.096 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.94 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
TlCoCl3
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <1 0 0> -0.009 164.1
BN (mp-984) <0 0 1> <0 0 1> 0.001 169.2
Te2W (mp-22693) <0 0 1> <1 0 1> 0.002 176.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.003 296.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.004 169.2
Cu (mp-30) <1 1 1> <0 0 1> 0.005 296.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.005 246.2
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.005 213.2
AlN (mp-661) <0 0 1> <1 0 0> 0.006 287.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.006 126.9
GaN (mp-804) <0 0 1> <0 0 1> 0.007 169.2
Ni (mp-23) <1 0 0> <1 0 0> 0.008 123.1
Au (mp-81) <1 1 0> <1 0 0> 0.012 123.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.012 296.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.012 328.2
Ag (mp-124) <1 1 0> <1 0 0> 0.012 123.1
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.012 235.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.013 296.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.014 296.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.016 169.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.016 169.2
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.018 248.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.019 338.3
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.023 287.2
Ag (mp-124) <1 0 0> <1 0 0> 0.028 205.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.029 169.2
Mg (mp-153) <0 0 1> <0 0 1> 0.034 169.2
Al (mp-134) <1 0 0> <0 0 1> 0.034 338.3
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.036 213.2
AlN (mp-661) <1 0 1> <1 0 0> 0.038 123.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.042 169.2
GaSe (mp-1943) <0 0 1> <1 1 0> 0.044 213.2
C (mp-48) <1 0 0> <1 1 0> 0.046 284.2
CdS (mp-672) <0 0 1> <0 0 1> 0.046 296.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.051 328.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.054 126.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.054 126.9
Ni (mp-23) <1 1 0> <1 0 1> 0.056 176.8
WS2 (mp-224) <1 1 0> <1 0 1> 0.057 235.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.061 296.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.064 213.2
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.064 235.7
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.064 71.1
GaN (mp-804) <1 0 1> <0 0 1> 0.066 211.4
C (mp-48) <1 0 1> <0 0 1> 0.067 296.0
Ge (mp-32) <1 1 1> <0 0 1> 0.070 169.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.076 287.2
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.077 328.2
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.077 235.7
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.081 284.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 15 8 -0 -0 0
15 30 8 0 -0 0
8 8 52 0 0 0
-0 -0 0 -1 -0 0
-0 -0 0 -0 -1 0
0 0 0 0 -0 8
Compliance Tensor Sij (10-12Pa-1)
44.8 -21 -3.7 0 0 0
-21 44.8 -3.7 0 0 0
-3.7 -3.7 20.5 0 0 0
0 0 0 -1052.8 0 0
0 0 0 0 -1052.8 0
0 0 0 0 0 131.4
Shear Modulus GV
7 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
-3 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
-16.65
Poisson's Ratio
0.45

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Tl_d Co Cl
Final Energy/Atom
-3.7439 eV
Corrected Energy
-37.4390 eV
-37.4390 eV = -37.4390 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155189

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)